1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

C28H21F6N3O2 — CID 58919948

IUPAC1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C28H21F6N3O2/c29-27(30,31)21-12-8-11-20(17-21)26(24-15-6-7-16-35-24,18-19-9-2-1-3-10-19)37-25(38)36-22-13-4-5-14-23(22)39-28(32,33)34/h1-17H,18H2,(H2,36,37,38)
InChIKeyUGGUNNUTJHVQBR-UHFFFAOYSA-N
MW545.48 g/mol
LogP7.31
Rot. Bonds7

About 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 58919948) has the molecular formula C28H21F6N3O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID58919948
Molecular FormulaC28H21F6N3O2
Molecular Weight545.48 g/mol
Exact Mass545.15
IUPAC Name1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C28H21F6N3O2/c29-27(30,31)21-12-8-11-20(17-21)26(24-15-6-7-16-35-24,18-19-9-2-1-3-10-19)37-25(38)36-22-13-4-5-14-23(22)39-28(32,33)34/h1-17H,18H2,(H2,36,37,38)
InChIKeyUGGUNNUTJHVQBR-UHFFFAOYSA-N
XLogP7.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
CID 58920993
1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58921600
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
CID 143473684
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 143473588
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809
N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-1-en-2-ylpiperidine-4-carboxamide
CID 58921319
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide
CID 16739927

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 58919948) is 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1OC(F)(F)F)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is UGGUNNUTJHVQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O2/c29-27(30,31)21-12-8-11-20(17-21)26(24-15-6-7-16-35-24,18-19-9-2-1-3-10-19)37-25(38)36-22-13-4-5-14-23(22)39-28(32,33)34/h1-17H,18H2,(H2,36,37,38).
What are the key properties of 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 545.48 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 58919948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).